butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene

C26H32FN — CID 144602434

About butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene

butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene (PubChem CID 144602434) has the molecular formula C26H32FN and a molecular weight of 377.55 g/mol. Its IUPAC name is butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene.

Molecular Properties

• Compound Name: butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
• PubChem CID: 144602434
• Molecular Formula: C26H32FN
• Molecular Weight: 377.55 g/mol
• Exact Mass: 377.25
• IUPAC Name: butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
• SMILES: CC/C=C\C(=C(/C)c1ccc(F)c(C)c1)c1ccc2c(c1)C(C)=N2.CCCC
• InChI: InChI=1S/C22H22FN.C4H10/c1-5-6-7-19(15(3)17-8-10-21(23)14(2)12-17)18-9-11-22-20(13-18)16(4)24-22;1-3-4-2/h6-13H,5H2,1-4H3;3-4H2,1-2H3/b7-6-,19-15-
• InChIKey: FVYIZGFFYDZKPS-RPNRISKRSA-N
• XLogP: 8.29
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.55
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?

The IUPAC name of butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene (CID 144602434) is butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene.

What is the SMILES notation for butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?

The canonical SMILES for butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene is CC/C=C\C(=C(/C)c1ccc(F)c(C)c1)c1ccc2c(c1)C(C)=N2.CCCC.

What is the InChIKey of butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?

The InChIKey is FVYIZGFFYDZKPS-RPNRISKRSA-N. The full InChI is InChI=1S/C22H22FN.C4H10/c1-5-6-7-19(15(3)17-8-10-21(23)14(2)12-17)18-9-11-22-20(13-18)16(4)24-22;1-3-4-2/h6-13H,5H2,1-4H3;3-4H2,1-2H3/b7-6-,19-15-;.

What are the key properties of butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?

butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene has a molecular weight of 377.55 g/mol, XLogP of 8.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene is sourced from PubChem (CID 144602434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).